#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:50:02 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179766 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/62/7006245.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7006245
loop_
_publ_author_name
'Huang, Chi-An'
'Chen, Chi-Tien'
_publ_section_title
;
 Lithium complexes supported by amine bis-phenolate ligands as
 efficient catalysts for ring-opening polymerization of L-lactide.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5561
_journal_page_last               5566
_journal_paper_doi               10.1039/b711100b
_journal_year                    2007
_chemical_formula_sum            'C72 H102 Li2 N4 O4'
_chemical_formula_weight         1101.46
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.307(3)
_cell_angle_beta                 106.674(4)
_cell_angle_gamma                103.336(4)
_cell_formula_units_Z            1
_cell_length_a                   9.4797(17)
_cell_length_b                   12.810(2)
_cell_length_c                   15.438(3)
_cell_measurement_reflns_used    3223
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.031
_cell_measurement_theta_min      2.303
_cell_volume                     1722.0(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0414
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9824
_diffrn_reflns_theta_full        26.05
_diffrn_reflns_theta_max         26.05
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.716
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            colcorless
_exptl_crystal_density_diffrn    1.062
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         6670
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0553
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1530
_refine_ls_wR_factor_ref         0.1721
_reflns_number_gt                4193
_reflns_number_total             6670
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b711100b.txt
_cod_data_source_block           compound_4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1721.9(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7006245
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Li Li 0.4565(4) 0.6468(2) 0.5055(2) 0.0458(7) Uani 1 1 d . . .
O1 O 0.31906(14) 0.53492(10) 0.39976(8) 0.0434(3) Uani 1 1 d . . .
H1 H 0.359(3) 0.466(2) 0.3918(19) 0.099(9) Uiso 1 1 d . . .
O2 O 0.59029(14) 0.63090(9) 0.61790(8) 0.0419(3) Uani 1 1 d . . .
N1 N 0.62206(16) 0.70602(11) 0.44615(10) 0.0389(4) Uani 1 1 d . . .
N2 N 0.39868(19) 0.79388(12) 0.48577(11) 0.0504(4) Uani 1 1 d . . .
C1 C 0.2941(2) 0.58012(14) 0.32076(12) 0.0394(4) Uani 1 1 d . . .
C2 C 0.1472(2) 0.57998(15) 0.26666(13) 0.0451(5) Uani 1 1 d . . .
C3 C 0.1371(2) 0.62848(17) 0.18843(14) 0.0533(5) Uani 1 1 d . . .
H3A H 0.0405 0.6294 0.1521 0.064 Uiso 1 1 calc R . .
C4 C 0.2607(3) 0.67515(17) 0.16139(13) 0.0531(5) Uani 1 1 d . . .
C5 C 0.4035(2) 0.67458(16) 0.21740(13) 0.0487(5) Uani 1 1 d . . .
H5A H 0.4893 0.7057 0.2014 0.058 Uiso 1 1 calc R . .
C6 C 0.4226(2) 0.62921(14) 0.29636(12) 0.0408(4) Uani 1 1 d . . .
C7 C 0.5803(2) 0.63391(15) 0.35705(12) 0.0425(4) Uani 1 1 d . . .
H7A H 0.5848 0.5611 0.3677 0.051 Uiso 1 1 calc R . .
H7B H 0.6538 0.6602 0.3261 0.051 Uiso 1 1 calc R . .
C8 C 0.7717(2) 0.70214(15) 0.50779(12) 0.0429(4) Uani 1 1 d . . .
H8A H 0.8516 0.7360 0.4837 0.051 Uiso 1 1 calc R . .
H8B H 0.7726 0.6267 0.5090 0.051 Uiso 1 1 calc R . .
C9 C 0.8054(2) 0.75919(14) 0.60421(12) 0.0405(4) Uani 1 1 d . . .
C10 C 0.9355(2) 0.84602(15) 0.64374(13) 0.0447(4) Uani 1 1 d . . .
H10A H 0.9991 0.8691 0.6093 0.054 Uiso 1 1 calc R . .
C11 C 0.9732(2) 0.89937(15) 0.73353(13) 0.0472(5) Uani 1 1 d . A .
C12 C 0.8697(2) 0.86489(15) 0.78016(13) 0.0484(5) Uani 1 1 d . . .
H12A H 0.8904 0.9015 0.8392 0.058 Uiso 1 1 calc R . .
C13 C 0.7378(2) 0.77945(14) 0.74440(13) 0.0434(4) Uani 1 1 d . . .
C14 C 0.7082(2) 0.72184(13) 0.65532(12) 0.0391(4) Uani 1 1 d . . .
C15 C 0.6199(2) 0.81796(15) 0.43328(14) 0.0466(5) Uani 1 1 d . . .
H15A H 0.6380 0.8299 0.3758 0.056 Uiso 1 1 calc R . .
H15B H 0.7028 0.8682 0.4823 0.056 Uiso 1 1 calc R . .
C16 C 0.4723(2) 0.84291(14) 0.43231(13) 0.0464(5) Uani 1 1 d . . .
C17 C 0.4210(3) 0.91970(17) 0.38223(15) 0.0601(6) Uani 1 1 d . . .
H17A H 0.4729 0.9516 0.3445 0.072 Uiso 1 1 calc R . .
C18 C 0.2928(3) 0.9477(2) 0.38933(18) 0.0756(8) Uani 1 1 d . . .
H18A H 0.2568 0.9987 0.3565 0.091 Uiso 1 1 calc R . .
C19 C 0.2186(3) 0.8990(2) 0.44585(19) 0.0729(7) Uani 1 1 d . . .
H19A H 0.1324 0.9172 0.4526 0.088 Uiso 1 1 calc R . .
C20 C 0.2745(3) 0.82315(18) 0.49205(17) 0.0623(6) Uani 1 1 d . . .
H20A H 0.2234 0.7902 0.5298 0.075 Uiso 1 1 calc R . .
C21 C 0.2425(3) 0.7279(2) 0.07450(15) 0.0712(7) Uani 1 1 d . . .
C22 C 0.3095(7) 0.8476(3) 0.1030(3) 0.198(3) Uani 1 1 d . . .
H22A H 0.2533 0.8765 0.1375 0.297 Uiso 1 1 calc R . .
H22B H 0.3041 0.8812 0.0495 0.297 Uiso 1 1 calc R . .
H22C H 0.4144 0.8624 0.1404 0.297 Uiso 1 1 calc R . .
C23 C 0.3345(6) 0.6868(5) 0.0197(3) 0.191(3) Uani 1 1 d . . .
H23A H 0.3245 0.7194 -0.0345 0.286 Uiso 1 1 calc R . .
H23B H 0.2970 0.6090 0.0025 0.286 Uiso 1 1 calc R . .
H23C H 0.4402 0.7058 0.0565 0.286 Uiso 1 1 calc R . .
C24 C 0.0822(4) 0.7016(3) 0.0131(2) 0.1365(17) Uani 1 1 d . . .
H24A H 0.0207 0.7271 0.0455 0.205 Uiso 1 1 calc R . .
H24B H 0.0434 0.6242 -0.0063 0.205 Uiso 1 1 calc R . .
H24C H 0.0787 0.7364 -0.0396 0.205 Uiso 1 1 calc R . .
C25 C 0.0010(2) 0.52530(17) 0.28806(14) 0.0513(5) Uani 1 1 d . . .
C26 C 0.0103(3) 0.5681(3) 0.38594(18) 0.0877(9) Uani 1 1 d . . .
H26A H -0.0822 0.5330 0.3972 0.132 Uiso 1 1 calc R . .
H26B H 0.0230 0.6453 0.3933 0.132 Uiso 1 1 calc R . .
H26C H 0.0958 0.5529 0.4288 0.132 Uiso 1 1 calc R . .
C27 C -0.0210(3) 0.40281(19) 0.2752(2) 0.0815(8) Uani 1 1 d . . .
H27A H -0.1122 0.3682 0.2881 0.122 Uiso 1 1 calc R . .
H27B H 0.0655 0.3867 0.3164 0.122 Uiso 1 1 calc R . .
H27C H -0.0302 0.3762 0.2131 0.122 Uiso 1 1 calc R . .
C28 C -0.1431(3) 0.5463(2) 0.22461(19) 0.0784(7) Uani 1 1 d . . .
H28A H -0.2305 0.5106 0.2407 0.118 Uiso 1 1 calc R . .
H28B H -0.1563 0.5181 0.1621 0.118 Uiso 1 1 calc R . .
H28C H -0.1329 0.6232 0.2312 0.118 Uiso 1 1 calc R . .
C29 C 1.1226(2) 0.98921(18) 0.78051(15) 0.0597(6) Uani 1 1 d . . .
C30 C 1.0843(6) 1.0929(4) 0.8173(6) 0.0960(17) Uani 0.60 1 d P A 1
H30A H 1.1773 1.1494 0.8466 0.144 Uiso 0.60 1 calc PR A 1
H30B H 1.0312 1.0762 0.8608 0.144 Uiso 0.60 1 calc PR A 1
H30C H 1.0207 1.1171 0.7671 0.144 Uiso 0.60 1 calc PR A 1
C31 C 1.2205(6) 0.9504(5) 0.8617(4) 0.0797(15) Uani 0.60 1 d P A 1
H31A H 1.2465 0.8871 0.8398 0.120 Uiso 0.60 1 calc PR A 1
H31B H 1.1641 0.9326 0.9034 0.120 Uiso 0.60 1 calc PR A 1
H31C H 1.3124 1.0072 0.8928 0.120 Uiso 0.60 1 calc PR A 1
C32 C 1.2144(7) 1.0191(7) 0.7189(3) 0.095(2) Uani 0.60 1 d P A 1
H32A H 1.2388 0.9558 0.6954 0.142 Uiso 0.60 1 calc PR A 1
H32B H 1.3072 1.0738 0.7526 0.142 Uiso 0.60 1 calc PR A 1
H32C H 1.1567 1.0469 0.6689 0.142 Uiso 0.60 1 calc PR A 1
C30' C 1.1496(15) 1.0240(14) 0.8772(7) 0.176(7) Uani 0.40 1 d P A 2
H30D H 1.1959 0.9753 0.9119 0.264 Uiso 0.40 1 calc PR A 2
H30E H 1.0541 1.0232 0.8874 0.264 Uiso 0.40 1 calc PR A 2
H30F H 1.2166 1.0964 0.8964 0.264 Uiso 0.40 1 calc PR A 2
C31' C 1.2524(11) 0.9412(15) 0.770(2) 0.299(16) Uani 0.40 1 d P A 2
H31D H 1.2111 0.8657 0.7430 0.449 Uiso 0.40 1 calc PR A 2
H31E H 1.3256 0.9479 0.8298 0.449 Uiso 0.40 1 calc PR A 2
H31F H 1.3018 0.9799 0.7320 0.449 Uiso 0.40 1 calc PR A 2
C32' C 1.1184(16) 1.0859(11) 0.7323(11) 0.166(6) Uani 0.40 1 d P A 2
H32D H 1.1479 1.0746 0.6784 0.248 Uiso 0.40 1 calc PR A 2
H32E H 1.1880 1.1503 0.7728 0.248 Uiso 0.40 1 calc PR A 2
H32F H 1.0167 1.0947 0.7150 0.248 Uiso 0.40 1 calc PR A 2
C33 C 0.6287(2) 0.74767(17) 0.80094(14) 0.0540(5) Uani 1 1 d . . .
C34 C 0.6286(3) 0.6352(2) 0.82505(18) 0.0782(8) Uani 1 1 d . . .
H34A H 0.7306 0.6351 0.8593 0.117 Uiso 1 1 calc R . .
H34B H 0.5929 0.5825 0.7697 0.117 Uiso 1 1 calc R . .
H34C H 0.5623 0.6169 0.8613 0.117 Uiso 1 1 calc R . .
C35 C 0.4674(3) 0.7503(3) 0.7458(2) 0.0907(9) Uani 1 1 d . . .
H35A H 0.4335 0.7012 0.6885 0.136 Uiso 1 1 calc R . .
H35B H 0.4686 0.8228 0.7343 0.136 Uiso 1 1 calc R . .
H35C H 0.3988 0.7284 0.7801 0.136 Uiso 1 1 calc R . .
C36 C 0.6761(3) 0.8274(2) 0.89102(19) 0.0920(9) Uani 1 1 d . . .
H36A H 0.7768 0.8277 0.9279 0.138 Uiso 1 1 calc R . .
H36B H 0.6051 0.8052 0.9237 0.138 Uiso 1 1 calc R . .
H36C H 0.6760 0.8992 0.8779 0.138 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Li O1 129.77(17) . . ?
O2 Li N1 97.17(15) . . ?
O1 Li N1 97.10(15) . . ?
O2 Li N2 121.96(17) . . ?
O1 Li N2 107.24(15) . . ?
N1 Li N2 84.27(12) . . ?
C1 O1 Li 109.79(13) . . ?
C1 O1 H1 111.0(15) . . ?
Li O1 H1 113.2(15) . . ?
C14 O2 Li 111.72(14) . . ?
C15 N1 C7 111.08(14) . . ?
C15 N1 C8 111.59(14) . . ?
C7 N1 C8 111.03(13) . . ?
C15 N1 Li 108.01(14) . . ?
C7 N1 Li 106.62(14) . . ?
C8 N1 Li 108.29(13) . . ?
C16 N2 C20 117.64(18) . . ?
C16 N2 Li 109.09(15) . . ?
C20 N2 Li 129.29(17) . . ?
O1 C1 C2 122.25(16) . . ?
O1 C1 C6 117.58(16) . . ?
C2 C1 C6 120.15(17) . . ?
C3 C2 C1 116.76(18) . . ?
C3 C2 C25 120.27(18) . . ?
C1 C2 C25 122.91(17) . . ?
C4 C3 C2 124.51(19) . . ?
C4 C3 H3A 117.7 . . ?
C2 C3 H3A 117.7 . . ?
C3 C4 C5 116.72(18) . . ?
C3 C4 C21 122.2(2) . . ?
C5 C4 C21 121.1(2) . . ?
C6 C5 C4 122.03(18) . . ?
C6 C5 H5A 119.0 . . ?
C4 C5 H5A 119.0 . . ?
C5 C6 C1 119.79(17) . . ?
C5 C6 C7 120.28(17) . . ?
C1 C6 C7 119.92(16) . . ?
N1 C7 C6 111.88(14) . . ?
N1 C7 H7A 109.2 . . ?
C6 C7 H7A 109.2 . . ?
N1 C7 H7B 109.2 . . ?
C6 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
N1 C8 C9 112.38(14) . . ?
N1 C8 H8A 109.1 . . ?
C9 C8 H8A 109.1 . . ?
N1 C8 H8B 109.1 . . ?
C9 C8 H8B 109.1 . . ?
H8A C8 H8B 107.9 . . ?
C10 C9 C14 120.20(17) . . ?
C10 C9 C8 119.97(17) . . ?
C14 C9 C8 119.78(16) . . ?
C9 C10 C11 121.87(18) . . ?
C9 C10 H10A 119.1 . . ?
C11 C10 H10A 119.1 . . ?
C12 C11 C10 116.45(17) . . ?
C12 C11 C29 121.14(18) . . ?
C10 C11 C29 122.39(18) . . ?
C13 C12 C11 124.35(18) . . ?
C13 C12 H12A 117.8 . . ?
C11 C12 H12A 117.8 . . ?
C12 C13 C14 117.84(17) . . ?
C12 C13 C33 120.72(17) . . ?
C14 C13 C33 121.43(16) . . ?
O2 C14 C9 118.76(16) . . ?
O2 C14 C13 122.23(16) . . ?
C9 C14 C13 119.01(16) . . ?
N1 C15 C16 113.58(15) . . ?
N1 C15 H15A 108.8 . . ?
C16 C15 H15A 108.8 . . ?
N1 C15 H15B 108.8 . . ?
C16 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
N2 C16 C17 121.9(2) . . ?
N2 C16 C15 117.13(16) . . ?
C17 C16 C15 120.8(2) . . ?
C18 C17 C16 119.3(2) . . ?
C18 C17 H17A 120.4 . . ?
C16 C17 H17A 120.4 . . ?
C17 C18 C19 118.9(2) . . ?
C17 C18 H18A 120.5 . . ?
C19 C18 H18A 120.5 . . ?
C20 C19 C18 118.6(2) . . ?
C20 C19 H19A 120.7 . . ?
C18 C19 H19A 120.7 . . ?
N2 C20 C19 123.6(2) . . ?
N2 C20 H20A 118.2 . . ?
C19 C20 H20A 118.2 . . ?
C24 C21 C22 111.3(3) . . ?
C24 C21 C23 107.2(3) . . ?
C22 C21 C23 107.3(4) . . ?
C24 C21 C4 113.6(2) . . ?
C22 C21 C4 108.5(2) . . ?
C23 C21 C4 108.7(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C27 C25 C26 110.0(2) . . ?
C27 C25 C28 107.41(19) . . ?
C26 C25 C28 106.2(2) . . ?
C27 C25 C2 109.01(18) . . ?
C26 C25 C2 111.29(17) . . ?
C28 C25 C2 112.78(18) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30' C29 C32 132.7(4) . . ?
C30' C29 C32' 108.9(10) . . ?
C32 C29 C32' 57.1(7) . . ?
C30' C29 C31 52.5(8) . . ?
C32 C29 C31 108.1(4) . . ?
C32' C29 C31 142.2(4) . . ?
C30' C29 C31' 108.5(12) . . ?
C32 C29 C31' 54.4(11) . . ?
C32' C29 C31' 110.7(13) . . ?
C31 C29 C31' 59.6(12) . . ?
C30' C29 C11 113.7(4) . . ?
C32 C29 C11 113.5(3) . . ?
C32' C29 C11 108.7(4) . . ?
C31 C29 C11 109.0(2) . . ?
C31' C29 C11 106.3(5) . . ?
C30' C29 C30 57.5(8) . . ?
C32 C29 C30 108.4(4) . . ?
C32' C29 C30 56.0(8) . . ?
C31 C29 C30 108.6(4) . . ?
C31' C29 C30 144.6(5) . . ?
C11 C29 C30 109.1(3) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C30' H30D 109.5 . . ?
C29 C30' H30E 109.5 . . ?
H30D C30' H30E 109.5 . . ?
C29 C30' H30F 109.5 . . ?
H30D C30' H30F 109.5 . . ?
H30E C30' H30F 109.5 . . ?
C29 C31' H31D 109.5 . . ?
C29 C31' H31E 109.5 . . ?
H31D C31' H31E 109.5 . . ?
C29 C31' H31F 109.5 . . ?
H31D C31' H31F 109.5 . . ?
H31E C31' H31F 109.5 . . ?
C29 C32' H32D 109.5 . . ?
C29 C32' H32E 109.5 . . ?
H32D C32' H32E 109.5 . . ?
C29 C32' H32F 109.5 . . ?
H32D C32' H32F 109.5 . . ?
H32E C32' H32F 109.5 . . ?
C34 C33 C36 107.5(2) . . ?
C34 C33 C35 110.7(2) . . ?
C36 C33 C35 106.9(2) . . ?
C34 C33 C13 110.14(19) . . ?
C36 C33 C13 112.08(17) . . ?
C35 C33 C13 109.39(18) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Li O2 1.893(3) . ?
Li O1 1.975(3) . ?
Li N1 2.069(4) . ?
Li N2 2.104(3) . ?
O1 C1 1.381(2) . ?
O1 H1 1.04(3) . ?
O2 C14 1.358(2) . ?
N1 C15 1.470(2) . ?
N1 C7 1.478(2) . ?
N1 C8 1.478(2) . ?
N2 C16 1.337(3) . ?
N2 C20 1.341(3) . ?
C1 C2 1.403(3) . ?
C1 C6 1.405(3) . ?
C2 C3 1.398(3) . ?
C2 C25 1.542(3) . ?
C3 C4 1.381(3) . ?
C3 H3A 0.9300 . ?
C4 C5 1.384(3) . ?
C4 C21 1.541(3) . ?
C5 C6 1.382(3) . ?
C5 H5A 0.9300 . ?
C6 C7 1.503(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.507(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.393(2) . ?
C9 C14 1.409(3) . ?
C10 C11 1.395(3) . ?
C10 H10A 0.9300 . ?
C11 C12 1.392(3) . ?
C11 C29 1.537(3) . ?
C12 C13 1.388(3) . ?
C12 H12A 0.9300 . ?
C13 C14 1.418(3) . ?
C13 C33 1.545(3) . ?
C15 C16 1.501(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.396(3) . ?
C17 C18 1.373(4) . ?
C17 H17A 0.9300 . ?
C18 C19 1.377(4) . ?
C18 H18A 0.9300 . ?
C19 C20 1.372(3) . ?
C19 H19A 0.9300 . ?
C20 H20A 0.9300 . ?
C21 C24 1.483(4) . ?
C21 C22 1.488(4) . ?
C21 C23 1.519(5) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C27 1.521(3) . ?
C25 C26 1.530(3) . ?
C25 C28 1.532(3) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30' 1.448(10) . ?
C29 C32 1.482(6) . ?
C29 C32' 1.506(11) . ?
C29 C31 1.529(5) . ?
C29 C31' 1.536(12) . ?
C29 C30 1.555(6) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C30' H30D 0.9600 . ?
C30' H30E 0.9600 . ?
C30' H30F 0.9600 . ?
C31' H31D 0.9600 . ?
C31' H31E 0.9600 . ?
C31' H31F 0.9600 . ?
C32' H32D 0.9600 . ?
C32' H32E 0.9600 . ?
C32' H32F 0.9600 . ?
C33 C34 1.521(3) . ?
C33 C36 1.531(3) . ?
C33 C35 1.532(3) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
